3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene

C30H16N10 — CID 174086815

About 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene

3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene (PubChem CID 174086815) has the molecular formula C30H16N10 and a molecular weight of 516.53 g/mol. Its IUPAC name is 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene.

Molecular Properties

• Compound Name: 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene
• PubChem CID: 174086815
• Molecular Formula: C30H16N10
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene
• SMILES: c1c[nH]c2c3nc4[nH]c(nc5c6ccc[nH]c-6c6nc7[nH]c(nc(c-2c1)c3c56)c1ncccc71)c1ncccc41
• InChI: InChI=1S/C30H16N10/c1-5-13-19-17-18-20(36-30-24-16(8-4-12-34-24)27(40-30)37-25(17)21(13)31-9-1)14-6-2-10-32-22(14)26(18)38-28-15-7-3-11-33-23(15)29(35-19)39-28/h1-12,31-32H,(H,35,38,39)(H,36,37,40)
• InChIKey: QJRWXUOGNSCRSU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene?

The IUPAC name of 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene (CID 174086815) is 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene.

What is the SMILES notation for 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene?

The canonical SMILES for 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene is c1c[nH]c2c3nc4[nH]c(nc5c6ccc[nH]c-6c6nc7[nH]c(nc(c-2c1)c3c56)c1ncccc71)c1ncccc41.

What is the InChIKey of 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene?

The InChIKey is QJRWXUOGNSCRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N10/c1-5-13-19-17-18-20(36-30-24-16(8-4-12-34-24)27(40-30)37-25(17)21(13)31-9-1)14-6-2-10-32-22(14)26(18)38-28-15-7-3-11-33-23(15)29(35-19)39-28/h1-12,31-32H,(H,35,38,39)(H,36,37,40).

What are the key properties of 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene?

3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene has a molecular weight of 516.53 g/mol, XLogP of 6.21, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,12,18,21,27,30,36,39,40-decazadecacyclo[17.17.2.110,17.128,35.02,7.08,37.011,16.020,25.026,38.029,34]tetraconta-1,4,6,8(37),9,11(16),12,14,17,19,22,24,26(38),27,29(34),30,32,35-octadecaene is sourced from PubChem (CID 174086815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).